prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

C23H16N2O5S2 — CID 5053068

IUPACprop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C23H16N2O5S2/c1-3-10-29-22(28)20-12(2)24-23(32-20)25-17(15-9-6-11-31-15)16-18(26)13-7-4-5-8-14(13)30-19(16)21(25)27/h3-9,11,17H,1,10H2,2H3
InChIKeyJMHBZMMWJZBBMU-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.71
Rot. Bonds5

About prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5053068) has the molecular formula C23H16N2O5S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5053068
Molecular FormulaC23H16N2O5S2
Molecular Weight464.52 g/mol
Exact Mass464.05
IUPAC Nameprop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C23H16N2O5S2/c1-3-10-29-22(28)20-12(2)24-23(32-20)25-17(15-9-6-11-31-15)16-18(26)13-7-4-5-8-14(13)30-19(16)21(25)27/h3-9,11,17H,1,10H2,2H3
InChIKeyJMHBZMMWJZBBMU-UHFFFAOYSA-N
XLogP4.71
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 5053068) is prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C.
What is the InChIKey of prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JMHBZMMWJZBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S2/c1-3-10-29-22(28)20-12(2)24-23(32-20)25-17(15-9-6-11-31-15)16-18(26)13-7-4-5-8-14(13)30-19(16)21(25)27/h3-9,11,17H,1,10H2,2H3.
What are the key properties of prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5053068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).